(3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C27H38N2O3 — CID 98657687

IUPAC(3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@@H](O)[C@H]34)C[C@H]2C)c1
InChIInChI=1S/C27H38N2O3/c1-17-7-5-10-21(13-17)29-12-11-28(15-19(29)3)16-22-24-23(32-26(22)31)14-20-9-6-8-18(2)27(20,4)25(24)30/h5,7,9-10,13,18-19,22-25,30H,6,8,11-12,14-16H2,1-4H3/t18-,19+,22-,23+,24+,25-,27+/m0/s1
InChIKeyXZCQJZYHYNIVDU-CMPNRMHDSA-N
MW438.61 g/mol
LogP3.79
Rot. Bonds3

About (3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 98657687) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is (3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID98657687
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name(3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@@H](O)[C@H]34)C[C@H]2C)c1
InChIInChI=1S/C27H38N2O3/c1-17-7-5-10-21(13-17)29-12-11-28(15-19(29)3)16-22-24-23(32-26(22)31)14-20-9-6-8-18(2)27(20,4)25(24)30/h5,7,9-10,13,18-19,22-25,30H,6,8,11-12,14-16H2,1-4H3/t18-,19+,22-,23+,24+,25-,27+/m0/s1
InChIKeyXZCQJZYHYNIVDU-CMPNRMHDSA-N
XLogP3.79
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3S,3aR,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163076365
(3S,3aS,4R,4aR,5R,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 40806805
4-hydroxy-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4296196
(3R,3aS,4R,4aR,5R,9aR)-3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6351383
(3aS,4S,4aR,5R,9aR)-3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 154808937
(3R,3aR,4S,4aR,5S,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163074728
(3S,3aS,4R,4aR,5S,9aR)-3-[(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7086980
(3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 131664577
(3S,3aS,4S,4aR,5R,9aR)-3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 51447802
(3S,3aR,4S,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163077289
(3S,3aR,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163055849
(3R,3aR,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163055853

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 98657687) is (3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@@H](O)[C@H]34)C[C@H]2C)c1.
What is the InChIKey of (3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is XZCQJZYHYNIVDU-CMPNRMHDSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-17-7-5-10-21(13-17)29-12-11-28(15-19(29)3)16-22-24-23(32-26(22)31)14-20-9-6-8-18(2)27(20,4)25(24)30/h5,7,9-10,13,18-19,22-25,30H,6,8,11-12,14-16H2,1-4H3/t18-,19+,22-,23+,24+,25-,27+/m0/s1.
What are the key properties of (3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 438.61 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 98657687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).